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COMPUTATIONAL CONDENSED MATTER PHYSICS/MATERIAL SCIENCE

  • ``Computer Alchemy'' is now a practical tool for research.
  • Rapidly exploding field, computers now powerful and algorithms robust.
  • Model systems of intrinsic interest and of technological importance.
  • Atomistic simulations - up to several million particles. Full ab initio detail - hundreds.
  • Examples:

    Intrinsic interest: Behaviour of Helium crystals, melting properties of metals
    Dangerous systems: Modeling nuclear stockpiles (ASCI at Los Alamos, Accelerated Strategic Computing Initiative)
    Industrially important materials: Ceramics (Alumina), semiconductors (Silicon, Germanium, Diamonds) and polymers. Computer modeling saves delicate and expensive laboratory procedures.

  • Modeling must be done in collaboration with laboratory experiments

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